62661
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.9914   -1.4963    0.7735 O   0  0  0  0  0  0  0  0  0  1
   -2.4030   -0.1686   -0.6796 C   0  0  0  0  0  0  0  0  0  2
   -3.5868    0.0187    0.2918 C   0  0  0  0  0  0  0  0  0  3
   -1.0246   -0.3073   -0.0133 C   0  0  2  0  0  0  0  0  0  4
    0.0763   -0.4059   -1.0803 C   0  0  0  0  0  0  0  0  0  5
   -3.3397    1.2448    1.1757 C   0  0  0  0  0  0  0  0  0  6
   -4.9222    0.1702   -0.4375 C   0  0  0  0  0  0  0  0  0  7
    1.4474   -0.1115   -0.5183 C   0  0  0  0  0  0  0  0  0  8
    1.9170    1.1918   -0.5239 C   0  0  0  0  0  0  0  0  0  9
    2.2086   -1.1504   -0.0077 C   0  0  0  0  0  0  0  0  0 10
    3.1828    1.4638   -0.0049 C   0  0  0  0  0  0  0  0  0 11
    3.4743   -0.8782    0.5115 C   0  0  0  0  0  0  0  0  0 12
    3.9614    0.4289    0.5130 C   0  0  0  0  0  0  0  0  0 13
   -2.6014   -1.0655   -1.2815 H   0  0  0  0  0  0  0  0  0 14
   -2.3818    0.6806   -1.3751 H   0  0  0  0  0  0  0  0  0 15
   -3.6573   -0.8640    0.9395 H   0  0  0  0  0  0  0  0  0 16
   -0.8227    0.5420    0.6458 H   0  0  0  0  0  0  0  0  0 17
    0.0819   -1.4016   -1.5431 H   0  0  0  0  0  0  0  0  0 18
   -0.1173    0.3057   -1.8937 H   0  0  0  0  0  0  0  0  0 19
   -3.1119    2.1328    0.5764 H   0  0  0  0  0  0  0  0  0 20
   -2.5182    1.0784    1.8787 H   0  0  0  0  0  0  0  0  0 21
   -4.2258    1.4685    1.7804 H   0  0  0  0  0  0  0  0  0 22
   -4.9234    1.0551   -1.0829 H   0  0  0  0  0  0  0  0  0 23
   -5.7486    0.2668    0.2744 H   0  0  0  0  0  0  0  0  0 24
   -5.1203   -0.7057   -1.0640 H   0  0  0  0  0  0  0  0  0 25
   -1.1948   -2.2486    0.1919 H   0  0  0  0  0  0  0  0  0 26
    1.3171    2.0049   -0.9224 H   0  0  0  0  0  0  0  0  0 27
    1.8382   -2.1714   -0.0040 H   0  0  0  0  0  0  0  0  0 28
    3.5618    2.4817   -0.0031 H   0  0  0  0  0  0  0  0  0 29
    4.0806   -1.6840    0.9149 H   0  0  0  0  0  0  0  0  0 30
    4.9468    0.6407    0.9175 H   0  0  0  0  0  0  0  0  0 31
  1  4  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  8  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
 10 12  2  0  0  0
 10 28  1  0  0  0
 11 13  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
7
4
8
6
5
3
1
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
26 0.4
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.28
5 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 6 7 hydrophobe
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F4C500000002

> <PUBCHEM_MMFF94_ENERGY>
26.794

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 17988092071143954846
11471102 20 18335417967731520478
12162725 195 18272937106997085153
12251169 10 18187644730155455102
12346177 29 15574718049406031411
13675066 3 17458064867713382791
13922767 16 18260827085717705341
14123238 8 16845569825286027343
14144814 61 18408887325745691633
14252887 29 17167860846788823288
14897335 6 18413388760831046287
15239191 94 11602539844601088577
15775835 57 17775282794026073924
17802600 8 18272645740769097473
18186145 218 18338806623813471655
19107657 47 18259982661009275213
20233049 118 17274821355066150528
20279233 1 17168145637348482539
20528008 55 18260828219699789223
20645477 70 18114452371119201854
20871999 31 12894773866578753797
21119208 17 9799692605789235977
21293036 1 14261631737799577215
22485316 2 11819277771354130439
22854114 59 18186238433303437735
23048698 100 18409449184856573633
23402539 116 18130496497027051751
23557571 272 15698004028849013473
265663 24 18343578543080593623
2871803 45 11383841458360728348
3268164 11 16271918290985346565
351380 180 18409163299328472389
4047638 21 18410013243017039306
42 15 17530962475401896011
465052 167 12901840402130057865
5281201 14 12823304502138527313
69090 78 18261387875577259991

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.81
1.34
0.98
5.35
0.18
-0.02
1.79
-1.12
-0.63
-0.2
0.28
0.03
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.814

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
